Figure 4
From: Hydration effects on the efficacy of the Epidermal growth factor receptor kinase inhibitor afatinib
(A) Atomic root mean square fluctuations (rmsf) of afatinib bound to EGFR WT (black) EGFR L858R (red) EGFR 19del (green) sampled during the MD simulations. (B) rmsf of αC-helix sampled during the MD simulations of EGFR WT, EGFR L858R, EGFR 19del complexed with afatinib. (C) residence times of water molecules observed during the MD simulations of EGFR WT (black) EGFR L858R (red) EGFR 19del(green) complexed to afatinib. Water molecules observed between the inhibitors and αC helix of EGFR WT (D), EGFR L858R (E), EGFR 19del (F). Hydrogen bond (magenta) and halogen bond (black) interactions are shown as dotted lines.
